Structure Database (LMSD)

Common Name
Sakuranin
Systematic Name
Synonyms
LM ID
LMPK12140564
Formula
C22H24O10
Exact Mass
Calculate m/z
448.13695
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
NEPMMBQHELYZIW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H24O10/c1-29-12-6-15-18(13(25)8-14(30-15)10-2-4-11(24)5-3-10)16(7-12)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,14,17,19-24,26-28H,8-9H2,1H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC(O)=CC=3)CC(=O)C=2C(OC2OC(CO)C(O)C(O)C2O)=C1

Other Databases

Wikipedia
Sakuranin
METABOLOMICS ID
FL2FCAGS0001
PubChem CID
348162

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 387.34
Topological Polar Surface Area 159.28
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 10
logP 2.00
Molar Refractivity 110.86

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Updated at
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